tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid

C74H92BBrCl2N8O10 — CID 160765494

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.OB(O)c1ccccc1
InChIInChI=1S/C37H45ClN4O4.C31H40BrClN4O4.C6H7BO2/c1-37(2,3)46-36(44)39-30(23-26-16-18-28(19-17-26)27-11-6-5-7-12-27)24-33(43)41-20-9-13-29(25-41)35-40-32-15-8-14-31(38)34(32)42(35)21-10-22-45-4;1-31(2,3)41-30(39)34-24(18-21-11-13-23(32)14-12-21)19-27(38)36-15-6-8-22(20-36)29-35-26-10-5-9-25(33)28(26)37(29)16-7-17-40-4;8-7(9)6-4-2-1-3-5-6/h5-8,11-12,14-19,29-30H,9-10,13,20-25H2,1-4H3,(H,39,44);5,9-14,22,24H,6-8,15-20H2,1-4H3,(H,34,39);1-5,8-9H/t29-,30-;22-,24-;/m11./s1
InChIKeyRYQASDVXKWGWFL-UIXOKQGASA-N
MW1415.22 g/mol
LogP13.71
Rot. Bonds22

About tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid (PubChem CID 160765494) has the molecular formula C74H92BBrCl2N8O10 and a molecular weight of 1415.22 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
PubChem CID160765494
Molecular FormulaC74H92BBrCl2N8O10
Molecular Weight1415.22 g/mol
Exact Mass1412.56
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.OB(O)c1ccccc1
InChIInChI=1S/C37H45ClN4O4.C31H40BrClN4O4.C6H7BO2/c1-37(2,3)46-36(44)39-30(23-26-16-18-28(19-17-26)27-11-6-5-7-12-27)24-33(43)41-20-9-13-29(25-41)35-40-32-15-8-14-31(38)34(32)42(35)21-10-22-45-4;1-31(2,3)41-30(39)34-24(18-21-11-13-23(32)14-12-21)19-27(38)36-15-6-8-22(20-36)29-35-26-10-5-9-25(33)28(26)37(29)16-7-17-40-4;8-7(9)6-4-2-1-3-5-6/h5-8,11-12,14-19,29-30H,9-10,13,20-25H2,1-4H3,(H,39,44);5,9-14,22,24H,6-8,15-20H2,1-4H3,(H,34,39);1-5,8-9H/t29-,30-;22-,24-;/m11./s1
InChIKeyRYQASDVXKWGWFL-UIXOKQGASA-N
XLogP13.71
TPSA211.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.22
LogP ≤ 513.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid (CID 160765494) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.OB(O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
The InChIKey is RYQASDVXKWGWFL-UIXOKQGASA-N. The full InChI is InChI=1S/C37H45ClN4O4.C31H40BrClN4O4.C6H7BO2/c1-37(2,3)46-36(44)39-30(23-26-16-18-28(19-17-26)27-11-6-5-7-12-27)24-33(43)41-20-9-13-29(25-41)35-40-32-15-8-14-31(38)34(32)42(35)21-10-22-45-4;1-31(2,3)41-30(39)34-24(18-21-11-13-23(32)14-12-21)19-27(38)36-15-6-8-22(20-36)29-35-26-10-5-9-25(33)28(26)37(29)16-7-17-40-4;8-7(9)6-4-2-1-3-5-6/h5-8,11-12,14-19,29-30H,9-10,13,20-25H2,1-4H3,(H,39,44);5,9-14,22,24H,6-8,15-20H2,1-4H3,(H,34,39);1-5,8-9H/t29-,30-;22-,24-;/m11./s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid has a molecular weight of 1415.22 g/mol, XLogP of 13.71, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid is sourced from PubChem (CID 160765494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).